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PUBCHEM-ZINC01293144

 MMsINC code: MMs02796030
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)c1cc2ncnc(NC(C)(C)C)c2cc1
InChI:   InChI=1/C13H15N3O2/c1-13(2,3)16-11-9-5-4-8(12(17)18)6-10(9)14-7-15-11/h4-7H,1-3H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.19317  SlogP: 2.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563349  Sterimol/B1: 2.37476  Sterimol/B2: 4.18533  Sterimol/B3: 4.7894
  Sterimol/B4: 4.87447  Sterimol/L: 14.0324 
 
 Surface and Volume Properties
  Accessible surface: 454.134  Positive charged surface: 286.836  Negative charged surface: 161.762  Volume: 236.75
  Hydrophobic surface: 247.882  Hydrophilic surface: 206.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02796031
PUBCHEM-ZINC01293144